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- Double-bond stereo
(2E)-3-(1-Benzyl-1H-indol-3-yl)-2-(6-methyl-1H-benzimidazol-2-yl)acrylonitrile
Cc1ccc2c(c1)[nH]c(n2)/C(=C/c3cn(c4c3cccc4)Cc5ccccc5)/C#N
InChI=1S/C26H20N4/c1-18-11-12-23-24(13-18)29-26(28-23)20(15-27)14-21-17-30(16-19-7-3-2-4-8-19)25-10-6-5-9-22(21)25/h2-14,17H,16H2,1H3,(H,28,29)/b20-14+
QWEUBDIDLJUASV-XSFVSMFZSA-N
CSID:4449566, http://www.chemspider.com/Chemical-Structure.4449566.html (accessed 00:13, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.53 (Adapted Stein & Brown method) Melting Pt (deg C): 291.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-015 (Modified Grain method) Subcooled liquid VP: 1.15E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.00203 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0089345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.198E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -12.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0524 Biowin2 (Non-Linear Model) : 0.9891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2055 (months ) Biowin4 (Primary Survey Model) : 3.1584 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2731 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6390 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.53E-010 Pa (1.15E-012 mm Hg) Log Koa (Koawin est ): 18.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+004 Octanol/air (Koa) model: 5.26E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.8191 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.708E+006 Log Koc: 6.756 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.695 (BCF = 4958) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 5.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.969E+011 hours (8.205E+009 days) Half-Life from Model Lake : 2.148E+012 hours (8.951E+010 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00979 1.11 1000 Water 3.86 1.44e+003 1000 Soil 47.7 2.88e+003 1000 Sediment 48.4 1.3e+004 0 Persistence Time: 3.71e+003 hr
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